Gaussian 09 GINC-KIMIK2034 CBGUSER 000231313 EM64L-G09RevD.01 3-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 114.081 0 1 AuxInfo=1/0/N:8,9,5,6,3,4,7,2,1/E:(1,2)(3,4)(5,6)/CRV:7.3,8.2/rA:22ON2CCCCC3CCHHHHHHHHHHHHH/rB:s1;;;s3;s4s5;s2s3s4;s3;s4;s3;s4;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13639.inp" -scrdir="/scratch/" chk=000231313.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000231313 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 2 3 3 3 3 4 4 4 4 5 5 5 6 6 8 8 8 9 9 9 2 22 7 5 7 8 10 6 7 9 11 6 12 13 14 15 16 17 18 19 20 21 1.3994 1.0114 1.296 1.548 1.5261 1.5256 1.119 1.5454 1.5224 1.5277 1.1176 1.5382 1.1047 1.1012 1.1039 1.102 1.0965 1.095 1.0989 1.0959 1.1001 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 2 1 5 5 5 7 7 8 6 6 6 7 7 9 3 3 3 6 6 12 4 4 4 5 5 14 2 2 3 3 3 3 16 16 17 4 4 4 19 19 20 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 22 7 7 8 10 8 10 10 7 9 11 9 11 11 6 12 13 12 13 13 5 14 15 14 15 15 3 4 4 16 17 18 17 18 18 19 20 21 20 21 21 102.2991 113.5525 104.9238 112.6065 109.4472 112.6038 107.9394 109.1449 105.068 112.9584 110.2865 110.5111 108.967 108.9485 107.0036 110.6582 111.103 110.2189 111.6578 106.2492 106.8348 110.1845 111.7171 110.667 111.3279 106.1637 120.0259 128.9451 111.0022 111.8042 111.4179 110.9569 107.872 106.8292 107.7429 111.7235 110.5725 111.4357 107.3781 107.8716 107.6701 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 22 1 1 7 7 7 8 8 8 10 10 10 5 5 8 8 10 10 5 5 5 7 7 7 10 10 10 7 7 7 9 9 9 11 11 11 6 6 9 9 11 11 6 6 6 7 7 7 11 11 11 3 3 3 12 12 12 13 13 13 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 2 7 7 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 3 4 6 12 13 6 12 13 6 12 13 2 4 2 4 2 4 16 17 18 16 17 18 16 17 18 5 14 15 5 14 15 5 14 15 2 3 2 3 2 3 19 20 21 19 20 21 19 20 21 4 14 15 4 14 15 4 14 15 -178.8866 178.7548 0.8165 18.0324 -102.0694 140.1523 140.8427 20.7409 -97.0374 -97.572 142.3262 24.5479 175.7468 -5.9706 52.9348 -128.7826 -67.6085 110.6741 -61.2787 59.5172 179.5685 57.1158 177.9118 -62.0369 176.9643 -62.2397 57.8116 19.4009 -100.8709 141.375 -101.1384 138.5898 20.8357 136.6829 16.4112 -101.343 169.8197 -8.2684 -68.0388 113.8732 51.6425 -126.4456 56.4289 175.9636 -64.3229 -60.9529 58.5817 178.2953 179.3547 -61.1107 58.6029 -23.5829 96.379 -145.8018 96.7997 -143.2383 -25.4191 -145.3546 -25.3926 92.4266 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 132 132 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 16159 LenC2= 3174 LenP2D= 11566. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 2.34D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00207 0.00347 0.00401 0.00426 0.00901 0.01391 0.02309 0.02884 0.03933 0.04052 0.04265 0.04810 0.05086 0.05517 0.05547 0.05605 0.05622 0.05722 0.05849 0.06211 0.06561 0.06815 0.06925 0.07023 0.09857 0.12887 0.13934 0.15389 0.15835 0.16000 0.16004 0.16022 0.16065 0.16920 0.18619 0.20439 0.24975 0.25413 0.26470 0.26867 0.27744 0.29418 0.29572 0.30349 0.31506 0.31693 0.31961 0.33186 0.33333 0.33457 0.33557 0.33721 0.33885 0.34096 0.34257 0.34289 0.35205 0.42965 0.47441 0.69920 RFO step: Lambda=-9.48623255D-08. 1 2 0.00061782 0.00000023 0.00000032 0.00000025 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 2.81068 1.87354 2.47350 2.93981 2.90217 2.91299 2.10112 2.94310 2.88819 2.93822 2.09073 2.93322 2.09303 2.08663 2.09265 2.08767 2.08917 2.08949 2.08529 2.08905 2.08351 2.08912 1.77184 1.92510 1.79084 2.01254 1.88621 2.00470 1.86874 1.89233 1.79378 1.96736 1.96508 1.94090 1.91549 1.88098 1.81871 1.91155 1.95842 1.92541 1.97316 1.87650 1.82040 1.92228 1.95582 1.91632 1.97024 1.87883 2.08969 2.24891 1.94449 1.93112 1.93190 1.93370 1.88879 1.88159 1.89521 1.94301 1.92632 1.91851 1.89356 1.88545 1.89581 -3.12457 3.11246 -0.01250 0.54493 -1.51490 2.68576 2.73731 0.67747 -1.40505 -1.42584 2.79751 0.71499 2.94060 -0.21491 0.74313 -2.41238 -1.35895 1.76872 -1.02178 1.07197 -3.10770 1.05564 -3.13379 -1.03028 -3.13851 -1.04476 1.05876 0.53582 -1.51948 2.67272 -1.55518 2.67271 0.58173 2.59548 0.54019 -1.55079 2.92783 -0.19824 -1.24611 1.91100 0.83352 -2.29256 0.93812 3.04199 -1.15039 -1.06572 1.03816 3.12896 3.11732 -1.06199 1.02882 -0.68681 1.37258 -2.81423 1.36348 -2.86031 -0.76394 -2.81795 -0.75856 1.33782 -0.00002 0.00003 0.00007 0.00004 -0.00004 0.00001 0.00001 0.00005 -0.00004 0.00003 0.00001 0.00002 -0.00003 0.00000 -0.00004 0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 -0.00001 -0.00006 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00003 0.00001 0.00005 -0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00003 0.00004 0.00000 -0.00002 -0.00002 0.00001 0.00001 0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00002 0.00001 -0.00003 -0.00001 -0.00003 -0.00002 0.00000 -0.00002 0.00000 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00009 -0.00009 0.00012 0.00001 -0.00004 0.00000 0.00000 0.00007 0.00000 -0.00002 0.00000 0.00004 -0.00002 0.00004 -0.00007 0.00006 0.00004 0.00003 -0.00001 0.00006 -0.00004 0.00004 0.00004 0.00004 -0.00003 0.00006 -0.00008 0.00008 -0.00004 -0.00001 -0.00002 -0.00009 0.00002 0.00011 -0.00011 0.00008 -0.00004 0.00008 -0.00009 0.00008 -0.00012 0.00009 0.00000 0.00019 -0.00018 0.00014 -0.00019 0.00005 -0.00006 0.00002 0.00004 0.00000 -0.00005 -0.00005 -0.00001 0.00005 0.00007 -0.00011 -0.00001 -0.00014 0.00012 0.00001 0.00014 0.00008 -0.00017 0.00012 0.00020 0.00009 -0.00002 0.00032 0.00021 0.00010 0.00029 0.00018 0.00007 -0.00004 -0.00029 -0.00015 -0.00039 -0.00016 -0.00041 0.00013 0.00008 0.00010 0.00020 0.00016 0.00017 0.00020 0.00016 0.00017 -0.00011 -0.00037 -0.00044 -0.00019 -0.00044 -0.00052 -0.00025 -0.00050 -0.00058 -0.00002 0.00025 -0.00009 0.00019 0.00002 0.00029 -0.00021 -0.00014 -0.00005 -0.00020 -0.00012 -0.00004 -0.00018 -0.00011 -0.00003 -0.00006 0.00023 0.00026 0.00005 0.00034 0.00038 0.00014 0.00043 0.00046 -0.00005 0.00011 0.00006 0.00016 -0.00016 -0.00002 0.00005 0.00018 -0.00014 0.00013 0.00002 0.00009 -0.00008 -0.00003 -0.00010 0.00001 -0.00006 -0.00006 -0.00005 -0.00009 -0.00006 -0.00007 0.00000 -0.00021 0.00001 0.00009 -0.00013 0.00008 0.00000 -0.00006 0.00002 -0.00014 0.00006 0.00039 -0.00030 -0.00002 0.00001 0.00003 0.00010 -0.00024 0.00002 0.00008 -0.00009 0.00010 0.00000 -0.00011 -0.00001 0.00010 0.00002 -0.00010 0.00009 -0.00002 -0.00010 -0.00006 -0.00001 0.00008 0.00011 -0.00015 0.00009 -0.00004 0.00008 -0.00006 0.00009 -0.00004 0.00011 -0.00115 -0.00011 0.00015 -0.00003 0.00005 0.00032 0.00014 -0.00007 0.00020 0.00002 -0.00089 0.00017 -0.00106 0.00000 -0.00103 0.00003 0.00063 0.00054 0.00058 0.00078 0.00069 0.00072 0.00078 0.00070 0.00073 0.00005 0.00018 -0.00002 -0.00036 -0.00023 -0.00043 -0.00027 -0.00014 -0.00034 0.00103 -0.00015 0.00107 -0.00011 0.00109 -0.00009 -0.00051 -0.00046 -0.00032 -0.00070 -0.00064 -0.00050 -0.00055 -0.00049 -0.00035 0.00008 0.00010 0.00014 0.00000 0.00002 0.00006 -0.00006 -0.00004 0.00000 -0.00015 0.00002 0.00018 0.00017 -0.00021 -0.00001 0.00005 0.00025 -0.00014 0.00011 0.00002 0.00012 -0.00010 0.00002 -0.00016 0.00006 -0.00001 -0.00002 -0.00005 -0.00003 -0.00010 -0.00003 0.00004 -0.00017 -0.00002 0.00015 -0.00021 0.00016 -0.00004 -0.00007 -0.00001 -0.00023 0.00008 0.00050 -0.00041 0.00006 -0.00003 0.00011 0.00001 -0.00016 -0.00010 0.00016 -0.00009 0.00030 -0.00017 0.00003 -0.00021 0.00015 -0.00004 -0.00008 0.00014 -0.00002 -0.00015 -0.00012 -0.00001 0.00014 0.00018 -0.00026 0.00008 -0.00017 0.00020 -0.00006 0.00023 0.00004 -0.00005 -0.00103 0.00009 0.00024 -0.00005 0.00038 0.00052 0.00024 0.00022 0.00037 0.00008 -0.00093 -0.00012 -0.00121 -0.00039 -0.00119 -0.00038 0.00076 0.00063 0.00068 0.00098 0.00085 0.00090 0.00098 0.00085 0.00090 -0.00006 -0.00019 -0.00046 -0.00054 -0.00067 -0.00095 -0.00051 -0.00064 -0.00092 0.00101 0.00010 0.00099 0.00008 0.00111 0.00020 -0.00072 -0.00059 -0.00037 -0.00090 -0.00077 -0.00055 -0.00073 -0.00060 -0.00038 0.00002 0.00033 0.00040 0.00006 0.00037 0.00044 0.00008 0.00039 0.00047 2.81053 1.87357 2.47368 2.93998 2.90196 2.91297 2.10117 2.94335 2.88805 2.93833 2.09075 2.93334 2.09293 2.08665 2.09248 2.08774 2.08916 2.08947 2.08524 2.08902 2.08342 2.08909 1.77188 1.92493 1.79081 2.01269 1.88600 2.00486 1.86870 1.89226 1.79378 1.96714 1.96517 1.94140 1.91508 1.88104 1.81867 1.91167 1.95843 1.92525 1.97306 1.87666 1.82031 1.92258 1.95565 1.91635 1.97004 1.87897 2.08965 2.24883 1.94462 1.93110 1.93175 1.93359 1.88877 1.88173 1.89539 1.94275 1.92640 1.91834 1.89376 1.88540 1.89604 -3.12453 3.11240 -0.01353 0.54503 -1.51467 2.68571 2.73769 0.67800 -1.40481 -1.42562 2.79788 0.71507 2.93967 -0.21503 0.74192 -2.41278 -1.36014 1.76835 -1.02103 1.07259 -3.10703 1.05662 -3.13295 -1.02938 -3.13752 -1.04390 1.05966 0.53576 -1.51967 2.67226 -1.55572 2.67204 0.58078 2.59497 0.53955 -1.55171 2.92884 -0.19814 -1.24512 1.91108 0.83463 -2.29235 0.93739 3.04140 -1.15076 -1.06662 1.03739 3.12841 3.11659 -1.06259 1.02844 -0.68679 1.37291 -2.81383 1.36354 -2.85995 -0.76350 -2.81787 -0.75816 1.33828 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000070 0.000018 0.002709 0.000618 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.665139e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 2 3 3 3 3 4 4 4 4 5 5 5 6 6 8 8 8 9 9 9 2 22 7 5 7 8 10 6 7 9 11 6 12 13 14 15 16 17 18 19 20 21 1.4873 0.9914 1.3089 1.5557 1.5358 1.5415 1.1119 1.5574 1.5284 1.5548 1.1064 1.5522 1.1076 1.1042 1.1074 1.1047 1.1055 1.1057 1.1035 1.1055 1.1025 1.1055 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 2 1 5 5 5 7 7 8 6 6 6 7 7 9 3 3 3 6 6 12 4 4 4 5 5 14 2 2 3 3 3 3 16 16 17 4 4 4 19 19 20 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 22 7 7 8 10 8 10 10 7 9 11 9 11 11 6 12 13 12 13 13 5 14 15 14 15 15 3 4 4 16 17 18 17 18 18 19 20 21 20 21 21 101.5188 110.3002 102.6073 115.3101 108.072 114.8609 107.0708 108.4226 102.7762 112.7217 112.591 111.2053 109.7494 107.7721 104.2041 109.5239 112.2093 110.3178 113.0538 107.5153 104.3014 110.1386 112.0601 109.797 112.8865 107.6488 119.7303 128.853 111.4109 110.6452 110.6897 110.7931 108.2195 107.8073 108.5877 111.3265 110.3703 109.9227 108.4931 108.0284 108.6221 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 22 1 1 7 7 7 8 8 8 10 10 10 5 5 8 8 10 10 5 5 5 7 7 7 10 10 10 7 7 7 9 9 9 11 11 11 6 6 9 9 11 11 6 6 6 7 7 7 11 11 11 3 3 3 12 12 12 13 13 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 2 7 7 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 7 3 4 6 12 13 6 12 13 6 12 13 2 4 2 4 2 4 16 17 18 16 17 18 16 17 18 5 14 15 5 14 15 5 14 15 2 3 2 3 2 3 19 20 21 19 20 21 19 20 21 4 14 15 4 14 15 4 14 -179.0246 178.3306 -0.7161 31.2225 -86.7976 153.8828 156.8364 38.8163 -80.5033 -81.6946 160.2853 40.9657 168.484 -12.3134 42.578 -138.2193 -77.8623 101.3404 -58.5438 61.4192 -178.0583 60.4838 -179.5531 -59.0307 -179.8232 -59.8602 60.6623 30.7 -87.0597 153.1359 -89.1053 153.135 33.3305 148.7103 30.9506 -88.8539 167.7526 -11.3583 -71.3967 109.4924 47.757 -131.3538 53.7501 174.2932 -65.9126 -61.0612 59.482 179.2762 178.6095 -60.8474 58.9468 -39.3514 78.643 -161.2436 78.1217 -163.8839 -43.7705 -161.4566 -43.4622 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 114.081 AuxInfo=1/0/N:8,9,5,6,3,4,7,2,1/E:(1,2)(3,4)(5,6)/CRV:7.3,8.2/rA:22ON2CCCCC3CCHHHHHHHHHHHHH/rB:s1;;;s3;s4s5;s2s3s4;s3;s4;s3;s4;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.399375 0.000000 3.693091 2.447061 0.000000 2.813925 2.545148 2.512378 0.000000 4.664890 3.669602 1.548014 2.476190 0.000000 4.275752 3.702045 2.480962 1.545446 1.538229 0.000000 2.255514 1.296027 1.526107 1.522387 2.437655 2.435025 0.000000 4.309546 2.993456 1.525594 3.684657 2.557228 3.746825 2.538932 0.000000 3.099468 3.199188 3.537131 1.527684 3.411492 2.562043 2.506252 4.275212 0.000000 4.063396 2.798058 1.118979 3.171844 2.191322 3.050398 2.152460 2.167780 4.426149 0.000000 2.734144 2.846448 3.294432 1.117552 3.342011 2.198854 2.161606 4.585418 2.165987 3.672570 0.000000 5.188752 4.217572 2.196223 3.038322 1.104721 2.182006 3.051724 2.588557 3.513953 3.040706 4.053308 0.000000 5.546859 4.491917 2.199204 3.383667 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.79619 -14.02853 -9.92168 -9.90302 -9.90166 -9.88664 -9.88636 -9.87384 -9.87370 -0.99618 -0.79950 -0.73563 -0.69196 -0.63852 -0.57798 -0.57091 -0.51138 -0.48081 -0.44789 -0.41754 -0.39853 -0.38123 -0.36780 -0.36434 -0.34748 -0.33873 -0.32846 -0.32058 -0.30796 -0.29036 -0.28028 -0.27402 -0.26823 -0.20518 -0.20003 -0.02562 0.03690 0.08448 0.09127 0.11363 0.11722 0.11951 0.12795 0.13696 0.14794 0.15383 0.17303 0.18316 0.18784 0.19136 0.19684 0.20438 0.22142 0.22666 0.23141 0.24252 0.26661 0.27712 0.28618 0.29813 0.30447 0.33065 0.33766 0.35932 0.36439 0.39786 0.41130 0.42530 0.43058 0.45069 0.45530 0.47992 0.48127 0.49599 0.51063 0.52493 0.55444 0.57701 0.59328 0.61100 0.62573 0.65747 0.69294 0.71821 0.80502 0.85353 0.90426 0.91781 0.96521 0.96969 0.99982 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.13246 0.85929 0.95871 0.93581 0.92545 1.13463 1.33928 0.22109 0.37140 0.54266 1.16003 0.82992 0.91507 0.78186 0.77189 1.14842 0.90268 -0.02523 0.28410 0.28884 1.17432 0.81411 0.72681 0.57319 0.84272 0.88275 0.90219 0.05372 0.03020 0.12111 1.17430 0.81410 0.72526 0.58071 0.89514 0.84734 0.89164 0.05291 0.06111 0.09708 1.17429 0.81423 0.72507 0.61969 0.89629 0.84599 0.92240 0.16784 0.06868 0.24888 1.17429 0.81421 0.72389 0.63429 0.84656 0.89690 0.92281 0.06481 0.15818 0.22947 1.17446 0.81394 0.76948 0.37531 0.89728 0.88799 0.75908 -0.05203 0.07305 0.22122 1.17423 0.81429 0.72842 0.68601 0.92310 0.90774 0.88883 0.22812 0.21164 0.17749 1.17422 0.81430 0.72631 0.69254 0.92862 0.92273 0.87083 0.24489 0.23284 0.14350 0.50998 0.25505 0.50942 0.24339 0.51594 0.26840 0.51768 0.25378 0.51732 0.26250 0.51610 0.26814 0.51384 0.27123 0.51581 0.26771 0.51179 0.24801 0.51472 0.26894 0.51024 0.23513 0.51583 0.26358 0.47538 0.15186 0.3890 -0.4058 -0.1030 0.5715 -51.5011 -54.6000 -55.3180 -3.2726 -0.2545 0.0792 2.3053 -0.7936 -1.5116 -3.2726 -0.2545 0.0792 -24.9206 4.8432 -9.3943 -13.2624 20.6280 -4.9463 -0.7001 0.4701 -3.2403 -0.0808 -717.5258 -639.4814 -204.9528 -65.6212 5.3931 -19.4306 -3.3602 5.4899 2.0560 -198.5232 -166.2939 -144.2902 -4.9049 4.2256 -1.4030 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 114.081 AuxInfo=1/0/N:8,9,5,6,3,4,7,2,1/E:(1,2)(3,4)(5,6)/CRV:7.3,8.2/rA:22ON2CCCCC3CCHHHHHHHHHHHHH/rB:s1;;;s3;s4s5;s2s3s4;s3;s4;s3;s4;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.487347 0.000000 3.759492 2.462848 0.000000 2.791286 2.561075 2.531435 0.000000 4.660039 3.653939 1.555683 2.455439 0.000000 4.256199 3.691751 2.452446 1.557420 1.552193 0.000000 2.297027 1.308922 1.535761 1.528363 2.412813 2.411271 0.000000 4.413614 2.988725 1.541487 3.803432 2.616631 3.846917 2.593317 0.000000 3.149290 3.267506 3.543804 1.554840 3.272697 2.591090 2.544116 4.432074 0.000000 4.155724 2.867069 1.111865 3.099340 2.174751 2.850810 2.144138 2.166957 4.379203 0.000000 2.638208 2.848284 3.340880 1.106366 3.395414 2.230122 2.168569 4.678183 2.166033 3.643871 0.000000 4.963948 4.024180 2.190566 2.846126 1.107584 2.197713 2.876361 2.728771 3.116553 3.072587 3.914846 0.000000 5.650792 4.565824 2.222164 3.439608 1.104198 2.229549 3.372049 3.073216 4.322072 2.429703 4.264741 1.783855 0.000000 4.615573 4.063239 2.841228 2.199869 2.190872 1.107382 2.885626 4.347017 3.499409 2.801460 2.426895 3.096519 2.479739 0.000000 5.012087 4.621965 3.435636 2.222259 2.227903 1.104748 3.366064 4.696887 2.696524 3.906794 2.792342 2.487550 2.723822 1.785658 0.000000 4.488817 3.238159 2.190920 3.890759 2.875881 4.067769 2.869170 1.105544 4.114896 3.094547 4.868285 2.555107 3.490441 4.795421 4.746287 0.000000 5.481947 4.037377 2.191611 4.621189 2.898533 4.333331 3.541102 1.105711 5.301276 2.510265 5.512221 3.010565 2.956883 4.733785 5.116015 1.791428 0.000000 4.211779 2.764733 2.191246 4.297588 3.562746 4.604519 2.859564 1.103487 4.968743 2.515949 5.016507 3.768527 4.038392 4.998303 5.542340 1.784958 1.793915 0.000000 3.809868 3.609655 3.434802 2.211296 3.013156 2.814298 2.823005 4.034903 1.105478 4.430741 3.099159 2.500501 4.035164 3.879049 2.835150 3.506818 4.819112 4.704438 0.000000 2.558310 3.059741 4.052894 2.196947 4.131623 3.541109 2.794665 4.765581 1.102549 4.873073 2.509782 3.978807 5.220742 4.350209 3.767870 4.392557 5.752390 5.091744 1.791901 0.000000 3.974591 4.272472 4.425078 2.193428 3.870414 2.888221 3.499186 5.421124 1.105515 5.180522 2.491991 3.710620 4.808239 3.707212 2.598641 5.111778 6.215435 6.021454 1.789053 1.793381 0.000000 0.991437 1.945271 4.399762 3.763916 5.472008 5.193158 3.068040 4.824800 4.066981 4.720830 3.595273 5.762328 6.433467 5.511709 5.985133 4.910771 5.893172 4.405636 4.647371 3.361542 4.902243 0.000000 1.9450519 1.5202753 1.0098239 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 115 115 115 116 116 MxSgAt= 22 MxSgA2= 22. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 16159 LenC2= 3176 LenP2D= 11533. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 2.90D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 115 115 115 116 116 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -403.708460510382 -403.760928991283 -0.052468480901 -403.896898086516 -0.135969095233 -403.895791495760 0.001106590756 -403.926060976466 -0.030269480706 -403.926801089788 -0.000740113322 -403.926862018684 -0.000060928896 -403.926867470413 -0.000005451729 -403.926867711552 -0.000000241139 -403.926985942840 -0.000118231288 -403.926986091139 -0.000000148298 -403.926986079846 0.000000011292 -403.926986095614 -0.000000015767 -403.926986096646 -0.000000001033 -403.926986096701 -0.000000000054 -403.926986096731 -0.000000000030 -403.926986097 16 4.022113593959e+02 -1.893690928102e+03 6.114771847822e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=24078056. IVT= 60354 IEndB= 60354 NGot= 939524096 MDV= 916435452 LenX= 916435452 LenY= 916421555 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 6786 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.53043573e-01 -1.59664833e-01 -4.05366071e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.047200612 0.003534769 -0.000431475 0.031701888 0.025224419 -0.000076832 0.000490614 0.002667841 -0.006375873 -0.006633221 -0.000828948 -0.010158726 0.006284250 -0.000079784 0.001098291 0.000236798 -0.006849487 -0.006641294 0.011578399 -0.013981600 -0.005134320 -0.000041412 0.011342624 0.001066991 -0.009969227 0.000496043 0.007220696 -0.000719270 -0.001557432 0.005331938 0.001050989 0.001385534 0.005856509 -0.001065224 0.002178474 0.002109570 0.002429403 -0.000136359 -0.000772189 -0.000036227 0.000838806 -0.002039342 -0.001042893 -0.001862498 0.001206848 -0.001334103 -0.004191559 0.004662409 0.007359269 0.000520507 -0.000719262 -0.002026883 0.003103673 -0.000928075 0.005310348 0.001080121 0.004234236 -0.002256373 0.000857967 0.000512173 -0.000243447 -0.007244670 -0.000665860 0.006126932 -0.016498443 0.000643586 0.047200612 0.009104276 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -403.935464730728 -403.935475160153 -0.000010429425 -403.935474602385 0.000000557769 -403.935475279498 -0.000000677113 -403.935475294102 -0.000000014604 -403.935475296220 -0.000000002118 -403.935475296910 -0.000000000690 -403.935475296915 -0.000000000005 -403.935475296914 0.000000000001 -403.935475297 9 4.018755408508e+02 -1.885774351741e+03 6.077220483278e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=24077335. IVT= 60354 IEndB= 60354 NGot= 939524096 MDV= 916435452 LenX= 916435452 LenY= 916421555 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 6786 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.785185 -14.033618 -9.929288 -9.909727 -9.906578 -9.893189 -9.892806 -9.880331 -9.880190 -0.958983 -0.801327 -0.737920 -0.689597 -0.636552 -0.576927 -0.573106 -0.510528 -0.473155 -0.442022 -0.417546 -0.391099 -0.381986 -0.366136 -0.360451 -0.341340 -0.337573 -0.329806 -0.318799 -0.301508 -0.291875 -0.283268 -0.281205 -0.276047 -0.215393 -0.203215 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1.31614 1.37998 1.42770 1.46147 1.59042 22.44437 22.57904 22.59323 22.62994 22.66560 22.67702 22.68451 31.52246 41.44790 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.78519 -14.03362 -9.92929 -9.90973 -9.90658 -9.89319 -9.89281 -9.88033 -9.88019 -0.95898 -0.80133 -0.73792 -0.68960 -0.63655 -0.57693 -0.57311 -0.51053 -0.47316 -0.44202 -0.41755 -0.39110 -0.38199 -0.36614 -0.36045 -0.34134 -0.33757 -0.32981 -0.31880 -0.30151 -0.29187 -0.28327 -0.28120 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0.01509 -0.07669 0.15723 0.04198 0.12005 -0.18865 -0.03566 0.00700 -0.23196 0.29473 -0.03147 0.20213 -0.40969 -0.30885 -1.79870 -0.77174 0.10460 -0.04913 0.12847 -0.29746 -0.09433 -0.10305 0.08540 0.22173 0.04426 -0.02168 -0.08763 0.06712 -0.06597 0.15911 0.31591 0.06211 -0.23821 0.03835 0.25550 -0.06277 -0.02946 -0.01334 -0.00336 0.01583 0.01689 -0.00977 -0.00158 0.01577 -0.05175 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.13253 0.85926 0.96325 0.93895 0.90688 1.12136 1.34357 0.24671 0.36896 0.56285 1.16024 0.82973 0.92659 0.82792 0.74349 1.11200 0.89729 0.01637 0.27764 0.29379 1.17433 0.81410 0.72609 0.57785 0.83638 0.87703 0.90503 0.05107 0.01705 0.13469 1.17432 0.81411 0.72530 0.59444 0.89754 0.83822 0.88628 0.05106 0.05820 0.10119 1.17432 0.81423 0.72464 0.62742 0.89827 0.84150 0.91196 0.19458 0.07533 0.21344 1.17431 0.81421 0.72287 0.64940 0.84185 0.90005 0.91064 0.06577 0.17980 0.19723 1.17450 0.81392 0.77234 0.38750 0.89417 0.88983 0.74126 -0.05753 0.05000 0.22124 1.17425 0.81432 0.72589 0.70074 0.91707 0.89582 0.89347 0.21490 0.19121 0.19353 1.17426 0.81433 0.72545 0.70150 0.92607 0.91415 0.86121 0.24487 0.22304 0.14507 0.51185 0.25618 0.51263 0.23568 0.51368 0.27950 0.51550 0.25665 0.51461 0.27278 0.51413 0.27085 0.50987 0.27785 0.51095 0.28049 0.50916 0.25186 0.51164 0.27409 0.50842 0.23568 0.51133 0.27329 0.48718 0.15028 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O N C C C C C C C H H H H H H H H H H H H H -0.444325 -0.085078 -0.113627 -0.140658 -0.475690 -0.456149 0.112758 -0.721206 -0.729927 0.231969 0.251698 0.206825 0.227847 0.212616 0.215028 0.212282 0.208558 0.238984 0.214277 0.255896 0.215384 0.362539 0.00000 3.01223050e-01 -2.31386580e-01 -3.68129124e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7656 -0.5881 -0.0936 0.9700 -51.9728 -54.8437 -55.4867 -2.4590 -0.5702 0.0556 2.1282 -0.7426 -1.3856 -2.4590 -0.5702 0.0556 -22.9522 3.1497 -10.3745 -12.0057 19.3856 -4.6954 -0.7267 0.7914 -3.6430 -0.3962 -715.2297 -660.0597 -201.4384 -71.1906 -1.0812 -23.4602 -3.3074 3.5161 2.7270 -206.3561 -168.7098 -150.1216 -2.8421 2.3831 -3.4882 0 -403.9354753 2.634E-9 4.06E-5 1.5822841,-0.5521322,-1.0301519,-1.828184,-0.4239272,0.0413481 C01 [X(C7H13N1O1)] 0.301223 -0.2313866 -0.0368129 @ 0.000043604 -0.000049647 -0.000006544 -0.000068332 0.000073697 0.000038598 -0.000090749 0.000035781 0.000008669 -0.000029648 0.000090805 0.000072193 0.000057354 0.000003340 0.000042465 0.000021931 -0.000054788 -0.000079034 0.000089355 -0.000114885 -0.000095302 0.000005505 0.000064313 0.000016392 -0.000052007 -0.000045993 0.000066625 0.000011499 0.000000347 -0.000012719 -0.000008571 0.000019154 -0.000003467 -0.000014337 -0.000004442 -0.000033178 -0.000006647 0.000000011 -0.000013715 0.000006505 0.000004903 0.000043574 0.000005646 -0.000003687 0.000022849 0.000011969 -0.000003384 -0.000019111 -0.000015732 -0.000011203 -0.000014946 -0.000010300 -0.000021507 -0.000012284 0.000009761 -0.000009252 -0.000025488 0.000028742 -0.000008274 -0.000001519 0.000024348 0.000012824 0.000001093 -0.000019895 0.000021887 0.000004846 114.081 AuxInfo=1/0/N:8,9,5,6,3,4,7,2,1/E:(1,2)(3,4)(5,6)/CRV:7.3,8.2/rA:22ON2CCCCC3CCHHHHHHHHHHHHH/rB:s1;;;s3;s4s5;s2s3s4;s3;s4;s3;s4;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000231313 EM64L-G09RevD.01 3-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C7H13NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 114.081 0 1 AuxInfo=1/0/N:8,9,5,6,3,4,7,2,1/E:(1,2)(3,4)(5,6)/CRV:7.3,8.2/rA:22ON2CCCCC3CCHHHHHHHHHHHHH/rB:s1;;;s3;s4s5;s2s3s4;s3;s4;s3;s4;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14139.inp" -scrdir="/scratch/" chk=000231313-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000231313 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000146 0.000048 0.004926 0.001599 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.077312e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 472.2412754970 116 268 116 35 35 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 114.081 AuxInfo=1/0/N:8,9,5,6,3,4,7,2,1/E:(1,2)(3,4)(5,6)/CRV:7.3,8.2/rA:22ON2CCCCC3CCHHHHHHHHHHHHH/rB:s1;;;s3;s4s5;s2s3s4;s3;s4;s3;s4;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.487348 0.000000 3.759493 2.462848 0.000000 2.791286 2.561075 2.531436 0.000000 4.660039 3.653938 1.555683 2.455439 0.000000 4.256199 3.691750 2.452446 1.557420 1.552194 0.000000 2.297028 1.308921 1.535761 1.528363 2.412813 2.411271 0.000000 4.413614 2.988724 1.541487 3.803432 2.616631 3.846918 2.593316 0.000000 3.149290 3.267506 3.543804 1.554840 3.272697 2.591090 2.544117 4.432074 0.000000 4.155724 2.867069 1.111864 3.099340 2.174751 2.850810 2.144137 2.166958 4.379203 0.000000 2.638208 2.848284 3.340880 1.106365 3.395414 2.230122 2.168570 4.678183 2.166033 3.643871 0.000000 4.963948 4.024180 2.190565 2.846126 1.107583 2.197713 2.876360 2.728771 3.116553 3.072587 3.914846 0.000000 5.650792 4.565823 2.222164 3.439609 1.104199 2.229550 3.372049 3.073216 4.322072 2.429703 4.264741 1.783855 0.000000 4.615573 4.063239 2.841227 2.199870 2.190873 1.107382 2.885626 4.347017 3.499410 2.801459 2.426895 3.096520 2.479739 0.000000 5.012087 4.621965 3.435637 2.222259 2.227904 1.104748 3.366065 4.696887 2.696525 3.906794 2.792342 2.487550 2.723822 1.785658 0.000000 4.488817 3.238159 2.190920 3.890759 2.875880 4.067769 2.869170 1.105544 4.114896 3.094547 4.868285 2.555106 3.490440 4.795421 4.746287 0.000000 5.481948 4.037377 2.191611 4.621189 2.898534 4.333332 3.541102 1.105711 5.301276 2.510266 5.512222 3.010565 2.956883 4.733785 5.116016 1.791429 0.000000 4.211779 2.764733 2.191246 4.297587 3.562745 4.604519 2.859563 1.103486 4.968743 2.515949 5.016507 3.768526 4.038391 4.998302 5.542340 1.784958 1.793914 0.000000 3.809868 3.609655 3.434802 2.211295 3.013156 2.814298 2.823005 4.034903 1.105477 4.430741 3.099158 2.500501 4.035165 3.879049 2.835150 3.506818 4.819112 4.704438 0.000000 2.558310 3.059742 4.052895 2.196947 4.131623 3.541109 2.794666 4.765581 1.102549 4.873074 2.509781 3.978807 5.220743 4.350209 3.767871 4.392558 5.752391 5.091745 1.791900 0.000000 3.974590 4.272471 4.425077 2.193427 3.870413 2.888221 3.499186 5.421124 1.105515 5.180521 2.491990 3.710619 4.808239 3.707212 2.598641 5.111778 6.215435 6.021453 1.789052 1.793381 0.000000 0.991438 1.945271 4.399763 3.763916 5.472009 5.193158 3.068040 4.824799 4.066981 4.720831 3.595273 5.762328 6.433467 5.511710 5.985134 4.910771 5.893172 4.405636 4.647371 3.361542 4.902243 0.000000 C7H13NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 114.081 AuxInfo=1/0/N:8,9,5,6,3,4,7,2,1/E:(1,2)(3,4)(5,6)/CRV:7.3,8.2/rA:22ON2CCCCC3CCHHHHHHHHHHHHH/rB:s1;;;s3;s4s5;s2s3s4;s3;s4;s3;s4;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;;; 1.9450518 1.5202752 1.0098239 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3240 NPrTT= 16159 LenC2= 3176 LenP2D= 11533. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 2.90D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 115 115 115 116 116 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -403.728353277880 -403.774043278165 -0.045690000285 -403.899282308630 -0.125239030465 -403.645031114885 0.254251193745 -403.905652379804 -0.260621264919 -403.935378569900 -0.029726190096 -403.935407235863 -0.000028665963 -403.935428683658 -0.000021447795 -403.935430112878 -0.000001429220 -403.935488357655 -0.000058244777 -403.935488455081 -0.000000097426 -403.935488413598 0.000000041483 -403.935488489116 -0.000000075518 -403.935488490477 -0.000000001361 -403.935488490635 -0.000000000158 -403.935488490653 -0.000000000018 -403.935488491 16 4.018755042969e+02 -1.885774269722e+03 6.077220014373e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=24077531. IVT= 60550 IEndB= 60550 NGot= 939524096 MDV= 916435256 LenX= 916435256 LenY= 916421359 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 6786 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523756 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=24078641. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 6786 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 4.11D-15 1.45D-09 XBig12= 1.29D+02 6.85D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 4.11D-15 1.45D-09 XBig12= 3.89D+01 2.24D+00. 66 vectors produced by pass 2 Test12= 4.11D-15 1.45D-09 XBig12= 7.29D-02 5.06D-02. 66 vectors produced by pass 3 Test12= 4.11D-15 1.45D-09 XBig12= 1.91D-05 8.44D-04. 30 vectors produced by pass 4 Test12= 4.11D-15 1.45D-09 XBig12= 9.26D-10 3.00D-06. 3 vectors produced by pass 5 Test12= 4.11D-15 1.45D-09 XBig12= 3.80D-14 2.96D-08. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 297 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 84.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 99.343 -4.704 88.131 0.526 -0.128 65.518 170.219 -17.683 140.562 0.915 0.771 106.773 (Enter /mnt/data/applications/G09/g09/l716.exe) PT593.700S Wed Jan 3 14:05:42 2018 -18.78519 -14.03362 -9.92929 -9.90973 -9.90658 -9.89319 -9.89281 -9.88033 -9.88019 -0.95898 -0.80133 -0.73792 -0.68960 -0.63655 -0.57693 -0.57311 -0.51053 -0.47316 -0.44202 -0.41755 -0.39110 -0.38199 -0.36614 -0.36045 -0.34134 -0.33757 -0.32981 -0.31880 -0.30151 -0.29187 -0.28327 -0.28120 -0.27605 -0.21539 -0.20322 -0.03278 0.02058 0.07602 0.09007 0.10236 0.11123 0.11643 0.13392 0.13699 0.14748 0.15028 0.16618 0.17193 0.18133 0.18934 0.19683 0.20184 0.20515 0.21780 0.22434 0.23930 0.25196 0.26327 0.28380 0.28964 0.29706 0.31634 0.33806 0.34690 0.36612 0.38180 0.38757 0.41418 0.43134 0.44574 0.45288 0.46780 0.48920 0.49804 0.51291 0.52485 0.55741 0.58504 0.59345 0.61906 0.63909 0.64720 0.69859 0.71739 0.80458 0.87448 0.89109 0.91170 0.95013 0.96641 1.00833 1.03420 1.04954 1.07288 1.08543 1.11070 1.12313 1.13005 1.17204 1.18149 1.21009 1.24841 1.31614 1.37997 1.42770 1.46147 1.59042 22.44437 22.57904 22.59323 22.62994 22.66560 22.67702 22.68451 31.52246 41.44790 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O N C C C C C C C H H H H H H H H H H H H H -0.444323 -0.085076 -0.113616 -0.140696 -0.475686 -0.456131 0.112730 -0.721215 -0.729883 0.231966 0.251701 0.206829 0.227846 0.212613 0.215036 0.212284 0.208558 0.238985 0.214273 0.255890 0.215375 0.362539 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 O N C C C C C C C -0.081784 -0.085076 0.118350 0.111005 -0.041011 -0.028482 0.112730 -0.061387 -0.044346 0.00000 -3.06837437e-01 2.23920896e-01 -3.64563746e-02 9.93431340e+01 -4.70410320e+00 8.81309552e+01 5.26340595e-01 -1.27846476e-01 6.55176701e+01 -13.4464 -1.5999 -0.0009 -0.0008 -0.0006 10.7494 62.5739 168.7729 174.0976 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 62.5316 168.7689 174.0792 188.6521 212.5986 215.1659 263.2314 287.4930 362.8981 402.0870 434.5389 499.3313 546.3810 596.9273 643.4380 747.1499 806.4239 849.7793 874.1048 916.0978 928.6080 970.0397 980.3419 1007.2824 1046.3298 1082.6919 1117.4003 1138.8827 1162.9578 1194.7544 1202.0549 1253.2959 1272.2553 1279.1439 1299.7046 1300.3964 1311.2631 1327.1280 1381.7363 1387.7776 1465.5602 1468.4252 1474.8254 1478.1405 1479.5840 1487.5960 1626.4404 2949.6603 2981.7366 2982.2061 2991.2083 2992.4271 3016.0875 3057.7840 3068.3436 3074.1126 3076.6121 3091.9761 3102.2279 3568.1525 2.9545 2.8409 2.1387 2.3054 1.0944 1.3381 4.1544 2.8910 2.1955 1.4909 1.8029 4.0059 3.2944 2.8121 4.2261 2.7182 1.9558 6.4821 2.2775 1.8910 1.3623 1.5709 1.9106 1.4360 1.4647 2.0026 1.7347 2.1954 1.6883 1.9124 1.4648 1.8239 1.2542 1.2795 1.4091 1.3566 1.4227 1.8864 1.1953 1.2052 1.0682 1.0494 1.0644 1.0681 1.0726 1.0513 8.8436 1.0823 1.0358 1.0369 1.0626 1.0638 1.0832 1.0989 1.1034 1.1000 1.1002 1.0994 1.0993 1.0675 0.0068 0.0477 0.0382 0.0483 0.0291 0.0365 0.1696 0.1408 0.1704 0.1420 0.2006 0.5885 0.5794 0.5904 1.0309 0.8940 0.7494 2.7579 1.0252 0.9350 0.6921 0.8709 1.0819 0.8584 0.9448 1.3831 1.2761 1.6777 1.3454 1.6084 1.2470 1.6879 1.1961 1.2335 1.4024 1.3516 1.4412 1.9576 1.3446 1.3675 1.3518 1.3332 1.3641 1.3749 1.3835 1.3707 13.7834 5.5478 5.4259 5.4331 5.6014 5.6127 5.8058 6.0534 6.1208 6.1246 6.1358 6.1925 6.2334 8.0074 0.0841 0.3449 0.4306 0.1231 0.1299 0.3057 3.3712 4.5446 11.4771 78.4202 53.5972 4.6411 2.4925 3.4780 4.7101 1.3102 8.5269 94.6849 30.8481 4.2811 5.7140 7.4086 18.8113 1.4993 0.7284 6.8193 3.6770 1.4720 8.0189 22.7753 6.7997 2.5894 14.5496 1.4553 16.0861 0.7118 1.2630 15.1153 17.4672 12.1023 5.4034 7.9700 16.0567 5.9387 6.8224 14.6698 2.6363 13.8971 30.2839 23.9689 32.4281 42.6077 16.8865 30.1024 31.1214 53.9940 57.6644 23.6170 15.7166 30.6744 8 7 6 6 6 6 6 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